1-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C22H19F3N4O — CID 134102708

IUPAC1-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ccccc1/N=N/c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C22H19F3N4O/c1-14-6-3-4-9-20(14)29-28-18-10-11-19(15(2)12-18)27-21(30)26-17-8-5-7-16(13-17)22(23,24)25/h3-13H,1-2H3,(H2,26,27,30)/b29-28+
InChIKeyYYHGSRRASSBHMI-ZQHSETAFSA-N
MW412.42 g/mol
LogP7.38
Rot. Bonds4

About 1-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 134102708) has the molecular formula C22H19F3N4O and a molecular weight of 412.42 g/mol. Its IUPAC name is 1-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID134102708
Molecular FormulaC22H19F3N4O
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name1-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ccccc1/N=N/c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C22H19F3N4O/c1-14-6-3-4-9-20(14)29-28-18-10-11-19(15(2)12-18)27-21(30)26-17-8-5-7-16(13-17)22(23,24)25/h3-13H,1-2H3,(H2,26,27,30)/b29-28+
InChIKeyYYHGSRRASSBHMI-ZQHSETAFSA-N
XLogP7.38
TPSA65.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.42
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 1-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,5-dimethylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4101764
1-(5-methylnaphthalen-1-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 170254167
1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 108886280
1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea
CID 2305670
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
4-methyl-2-[(3-methylphenyl)diazenyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 122232635
2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetic acid
CID 10268726
N-(4-bromo-2-methylphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501480
1-[3-(tert-butylamino)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 146622176
1-(2-methylphenyl)-3-[3-[(2-methylphenyl)carbamoylamino]phenyl]urea
CID 1110848
1-(2-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2421688
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4173499

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 134102708) is 1-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1ccccc1/N=N/c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1.
What is the InChIKey of 1-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is YYHGSRRASSBHMI-ZQHSETAFSA-N. The full InChI is InChI=1S/C22H19F3N4O/c1-14-6-3-4-9-20(14)29-28-18-10-11-19(15(2)12-18)27-21(30)26-17-8-5-7-16(13-17)22(23,24)25/h3-13H,1-2H3,(H2,26,27,30)/b29-28+.
What are the key properties of 1-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 412.42 g/mol, XLogP of 7.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 134102708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).